N-(furan-2-ylmethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 624383
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(CCC(Oc2cc(C(=O)NCc3occc3)ccc2OC)CC1)C(C)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H28N2O4/c1-15(2)23-10-8-17(9-11-23)27-20-13-16(6-7-19(20)25-3)21(24)22-14-18-5-4-12-26-18/h4-7,12-13,15,17H,8-11,14H2,1-3H3,(H,22,24)
• InChIKey: FTGRGQBXNOAVMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide
• Synonyms: N-(2-furylmethyl)-3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.463737
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.85865825
• LogD (pH = 7.4): 0.75674677
• Log P: 2.3171284
• Molar Refractivity: 104.5815 cm^3
• Polarizability: 40.18851 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.54
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7